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Title: Zn2NF and Related Analogues of ZnO
Authors: Lingampalli, Srinivasa Rao
Manjunath, Krishnappa
Shenoy, Sandhya
Waghmare, Umesh V.
Rao, C. N. R.
Keywords: Chemistry
Photocatalytic Hydrogen Generation
Doped Zno
Issue Date: 2016
Publisher: American Chemical Society
Citation: Lingampalli, S. R.; Manjunath, K.; Shenoy, S.; Waghmare, U. V.; Rao, C. N. R., Zn2NF and Related Analogues of ZnO. Journal of the American Chemical Society 2016, 138 (26), 8228-8234
Journal of the American Chemical Society
Abstract: Substitution of aliovalent N3- and F- anions in place of O2- in ZnO brings about major changes in the electronic structure and properties, the composition, even with 10 atomic percent or less of the two anions, rendering the material yellow colored with a much smaller band gap. We have examined the variation of band gap of ZnO with progressive substitution of N and F and more importantly prepared Zn2NF which is the composition one obtains ultimately upon complete replacement of O2- ions. In this article, we present the results of a first complete study of the crystal and electronic structures as well as of properties of a stable metal nitride fluoride, Zn2NF. This material occurs in two crystal forms, tetragonal and orthorhombic, both with a band gap much smaller than that of ZnO. Electronic structures of Zn2NF as well as ZnO0.2N0.5F0.3 investigated by first-principles calculations show that the valence bands of these are dominated by the N (2p) states lying at the top. Interestingly, the latter is a p-type material, a property that has been anticipated for long time. The calculations predict conduction and valence band edges in Zn2NF to be favorable for water splitting. Zn2NF does indeed exhibit good visible-light-induced hydrogen evolution activity unlike ZnO. The present study demonstrates how aliovalent anion substitution can be employed for tuning band gaps of materials.
Description: Restricted Access
ISSN: 0002-7863
Appears in Collections:Research Articles (Umesh V. Waghmare)
Research Papers (Prof. C.N.R. Rao)

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